[2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C22H22N4O5 MolecularWeight: 422.43388

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)N(CCC#N)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)N(CCC#N)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H22N4O5/c23-11-6-14-25(18-7-2-1-3-8-18)21(27)16-31-22(28)17-9-10-19(20(15-17)26(29)30)24-12-4-5-13-24/h1-3,7-10,15H,4-6,12-14,16H2